| PUBCHEM ID |
71300755
|
| UNII |
W0122B976Y
|
| Preferred Term |
SERELAXIN
|
| CAS |
99489-94-8
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H](CCCCN)C(N[C@@H](CC(C)C)C(N[C@@H](CSSC[C@@H](C(N[C@@H](Cc1cnc[nH]1)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CSSC[C@@H]1NC([C@H](CCCCN)NC([C@H](CC(N)=O)NC([C@H](C)NC([C@H](CC(C)C)NC([C@H](C)NC([C@H](CO)NC([C@H](Cc(cc2)ccc2O)NC([C@H](CC(C)C)N
|
| Total Surface Area |
4500
|
| Relative PSA |
0,4479
|
| TPSA |
2599,4
|
| cLogS |
-19,871
|
| MW |
5963,03
|
| cLogP |
-31,588
|
| H-Acceptors |
148
|
| H-Donors |
87
|
| Ro5 violations |
3
|
| Druglikeness |
-2,2087
|
| DrugScore |
0,137371541234002
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2644
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3709
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5051
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8928
|
| Carcinogenicity (Three-class) |
Non-required
|
